[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate

C22H27ClO9 — CID 162956051

IUPAC[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C22H27ClO9/c1-9(5-6-29-11(3)24)19(26)30-12-7-22(28,8-23)14-15(21(4)18(32-21)16(14)25)17-13(12)10(2)20(27)31-17/h5,12-18,25,28H,2,6-8H2,1,3-4H3/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1
InChIKeyUYIUZKCMTKDYRT-MNDBSHCESA-N
MW470.90 g/mol
LogP0.64
Rot. Bonds5

About [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate

[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate (PubChem CID 162956051) has the molecular formula C22H27ClO9 and a molecular weight of 470.90 g/mol. Its IUPAC name is [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate
PubChem CID162956051
Molecular FormulaC22H27ClO9
Molecular Weight470.90 g/mol
Exact Mass470.13
IUPAC Name[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C22H27ClO9/c1-9(5-6-29-11(3)24)19(26)30-12-7-22(28,8-23)14-15(21(4)18(32-21)16(14)25)17-13(12)10(2)20(27)31-17/h5,12-18,25,28H,2,6-8H2,1,3-4H3/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1
InChIKeyUYIUZKCMTKDYRT-MNDBSHCESA-N
XLogP0.64
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate
CID 11361957
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate
CID 102059817
[(3aR,4S,6S,6aS,7R,9aS,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 53298516
[(3aR,4R,6S,6aS,7R,9aS,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 98521259
[(1R,2S,7R,9R,11S,12R,14R)-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
CID 118701541
[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 163071088
[(3aR,4R,6R,6aR,7S,9aS,9bS)-7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162957575
[(3aR,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 11429323
[(3aR,4S,6aR,7R,8S,9S,9bS)-9-(chloromethyl)-7,8,9-trihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 50990197
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 10250640
(6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162857961

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate (CID 162956051) is [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)=CCOC(C)=O)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21.
What is the InChIKey of [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate?
The InChIKey is UYIUZKCMTKDYRT-MNDBSHCESA-N. The full InChI is InChI=1S/C22H27ClO9/c1-9(5-6-29-11(3)24)19(26)30-12-7-22(28,8-23)14-15(21(4)18(32-21)16(14)25)17-13(12)10(2)20(27)31-17/h5,12-18,25,28H,2,6-8H2,1,3-4H3/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1.
What are the key properties of [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate?
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate has a molecular weight of 470.90 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate is sourced from PubChem (CID 162956051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).